National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B1B95/cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 33.198 39.999 -6.801
Li Lithium atom 20.270 24.330 -4.060
PCl3 Phosphorus trichloride 7.558 10.634 -3.075
CS2 Carbon disulfide 5.972 8.749 -2.777
CCl4 Carbon tetrachloride 7.342 10.002 -2.660
Br2 Bromine diatomic 4.161 6.431 -2.271
CFCl3 Trichloromonofluoromethane 5.867 7.931 -2.064
Cl2 Chlorine diatomic 2.643 4.610 -1.967
Cl2 Chlorine diatomic 2.646 4.610 -1.964
BrCN Cyanogen bromide 3.869 5.824 -1.954
CF2Cl2 difluorodichloromethane 4.422 6.370 -1.949
CH3Br methyl bromide 3.756 5.610 -1.854
CH3SCH3 Dimethyl sulfide 5.823 7.550 -1.727
HBr hydrogen bromide 1.916 3.616 -1.700
CF3Cl Methane, chlorotrifluoro- 3.055 4.740 -1.686
C6H5F Fluorobenzene 8.534 10.200 -1.666
S Sulfur atom 1.235 2.900 -1.665
C5H5N Pyridine 7.845 9.493 -1.648
PF3 Phosphorus trifluoride 2.845 4.414 -1.570
H2S Hydrogen sulfide 2.223 3.631 -1.407
H2S Hydrogen sulfide 2.223 3.631 -1.407
CH3Cl Methyl chloride 3.050 4.416 -1.366
Cl Chlorine atom 0.838 2.180 -1.342
CH2F2 Methane, difluoro- 1.892 3.200 -1.308
S Sulfur atom 1.662 2.900 -1.238
HCl Hydrogen chloride 1.288 2.515 -1.227
SO2 Sulfur dioxide 2.713 3.882 -1.170
C7H16 heptane 12.125 13.288 -1.163
C2N2 Cyanogen 3.867 5.015 -1.148
C2N2 Cyanogen 3.867 5.015 -1.148
PF5 Phosphorus pentafluoride 2.835 3.948 -1.113
C2H2 Acetylene 2.393 3.487 -1.094
Na Sodium atom 23.020 24.110 -1.090
Ar Argon atom 0.588 1.664 -1.077
C8H18 Octane 13.859 14.922 -1.063
NO2 Nitrogen dioxide 1.852 2.910 -1.059
C6H14 Hexane 10.404 11.447 -1.043
CH3OCH3 Dimethyl ether 4.157 5.160 -1.003
C2H4 Ethylene 3.189 4.188 -0.998
CH3CH2OH Ethanol 4.115 5.112 -0.998
CF4 Carbon tetrafluoride 1.830 2.824 -0.994
C3H6 Cyclopropane 4.650 5.640 -0.990
N2O Nitrous oxide 2.034 2.998 -0.964
N2O Nitrous oxide 2.034 2.998 -0.964
HCOOH Formic acid 2.432 3.319 -0.888
C5H12 Pentane 8.692 9.579 -0.887
CH2CCH2 allene 4.817 5.690 -0.873
B Boron atom 2.207 3.030 -0.823
CH3COCH3 Acetone 5.278 6.096 -0.818
NH3 Ammonia 1.312 2.103 -0.790
NH3 Ammonia 1.312 2.103 -0.790
CH3NH2 methyl amine 2.971 3.754 -0.782
CH3NH2 methyl amine 2.971 3.754 -0.782
PH3 Phosphine 3.455 4.237 -0.782
PH3 Phosphine 3.455 4.237 -0.782
H2CO Formaldehyde 1.990 2.770 -0.780
CH3CH2CH2CH3 Butane 6.920 7.688 -0.768
HCN Hydrogen cyanide 1.831 2.593 -0.763
HCN Hydrogen cyanide 1.831 2.593 -0.763
SiH4 Silane 4.023 4.777 -0.755
C Carbon atom 1.027 1.760 -0.733
CH3NHCH3 Dimethylamine 4.723 5.447 -0.724
O2 Oxygen diatomic 0.840 1.562 -0.722
H2O Water 0.787 1.501 -0.714
CO2 Carbon dioxide 1.800 2.507 -0.707
CH3CH2CH2CH3 Butane 7.000 7.688 -0.688
CH3OH Methyl alcohol 2.407 3.081 -0.673
C2H6 Ethane 3.563 4.226 -0.663
CH3OH Methyl alcohol 2.420 3.081 -0.661
O2 Oxygen diatomic 0.910 1.562 -0.652
O2 Oxygen diatomic 0.910 1.562 -0.652
NO Nitric oxide 1.048 1.698 -0.650
NO Nitric oxide 1.048 1.698 -0.650
CH3F Methyl fluoride 1.930 2.540 -0.610
C3H8 Propane 5.320 5.921 -0.602
N(CH3)3 Trimethylamine 6.487 7.076 -0.589
CH3CHO Acetaldehyde 3.692 4.278 -0.586
C2H6 Ethane 3.642 4.226 -0.585
H Hydrogen atom 0.095 0.667 -0.572
N Nitrogen atom 0.550 1.100 -0.550
O Oxygen atom 0.267 0.802 -0.535
CO Carbon monoxide 1.430 1.953 -0.523
CO Carbon monoxide 1.430 1.953 -0.523
N2 Nitrogen diatomic 1.218 1.710 -0.492
N2 Nitrogen diatomic 1.218 1.710 -0.492
CH4 Methane 1.968 2.448 -0.480
CH4 Methane 1.972 2.448 -0.476
F Fluorine atom 0.137 0.557 -0.420
CO Carbon monoxide 1.610 1.953 -0.343
HD Deuterium hydride 0.449 0.791 -0.342
H2 Hydrogen diatomic 0.449 0.787 -0.339
H2 Hydrogen diatomic 0.449 0.787 -0.339
D2 Deuterium diatomic 0.449 0.783 -0.335
He Helium atom 0.046 0.208 -0.163
SiF4 Silicon tetrafluoride 2.542 2.697 -0.155
Be Beryllium atom 6.019 5.600 0.419
Be Beryllium atom 6.019 5.600 0.419